Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 100g
- Available purity: ≥98%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 100g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
80-07-9 / 1-chloro-4-(4-chlorophenyl)sulfonylbenzene
Basic Information
CAS
80-07-9
Multi CAS
No
Molecular Formula
C12H8CL2O2S
Molecular Weight
287.200000
Exact Mass
285.962206
InChI
InChI=1S/C12H8Cl2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H
InChIKey
GPAPPPVRLPGFEQ-UHFFFAOYSA-N
Physical Properties
Melting Point
293 to 298 °F (NTP, 1992)
147.9 °C
Boiling Point
Sublimes (NTP, 1992)
250 °C at 10 mm Hg
Physical Description
Crystals or off-white powder. (NTP, 1992)
Other Solid; Dry Powder
White or off-white solid; [HSDB] Off-white or tan powder
Appearance
Crystals
White crystalline needles (crystalline grade); off-white crystalline needles (polymer grade)
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
68.36
TPSA
34.14
LogP / Solubility
WLOGP
3.83
MLOGP
3.38
XLogP3
3.9
Consensus LogP
3.7
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
